Materials Data on Er(Fe5Si)2 by Materials Project
ErFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.17 Å. All Er–Si bond lengths are 3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Er, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Er, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr2Fe8Si2 cuboctahedra, edges with two equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, faces with four equivalent SiEr2Fe10 cuboctahedra, and faces with six equivalent FeEr2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with six equivalent SiEr2Fe10 cuboctahedra, corners with eight equivalent FeEr2Fe8Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, a faceface with one SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr2Fe8Si2 cuboctahedra.